(3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C32H24ClN5O5S3 — CID 137036045

IUPAC(3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@@H]7CCCC[C@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C32H24ClN5O5S3/c1-16-6-8-18(14-22(16)33)34-31-36-28(39)27(44-31)13-17-7-11-25(24(12-17)38(42)43)45-32-35-23-10-9-19(15-26(23)46-32)37-29(40)20-4-2-3-5-21(20)30(37)41/h6-15,20-21H,2-5H2,1H3,(H,34,36,39)/b27-13-/t20-,21-/m1/s1
InChIKeyOUUSIIUSRLKDFK-BWDPKJPESA-N
MW690.23 g/mol
LogP7.89
Rot. Bonds6

About (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 137036045) has the molecular formula C32H24ClN5O5S3 and a molecular weight of 690.23 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID137036045
Molecular FormulaC32H24ClN5O5S3
Molecular Weight690.23 g/mol
Exact Mass689.06
IUPAC Name(3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@@H]7CCCC[C@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C32H24ClN5O5S3/c1-16-6-8-18(14-22(16)33)34-31-36-28(39)27(44-31)13-17-7-11-25(24(12-17)38(42)43)45-32-35-23-10-9-19(15-26(23)46-32)37-29(40)20-4-2-3-5-21(20)30(37)41/h6-15,20-21H,2-5H2,1H3,(H,34,36,39)/b27-13-/t20-,21-/m1/s1
InChIKeyOUUSIIUSRLKDFK-BWDPKJPESA-N
XLogP7.89
TPSA134.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.23
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-2-[2-[4-[(Z)-[2-(4-methyl-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137068483
(3aR,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137036080
(3aS,7aS)-2-[2-[4-[(Z)-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 137036079
2-chloro-N-[2-[4-[(Z)-[2-(4-methyl-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 137143600
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064762
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
(5E)-1-(3,4-dimethylphenyl)-5-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126000285
2-[2-[4-[(E)-[1-(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 126001227
5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124531327
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438949
(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135951038

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 137036045) is (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4nc5ccc(N6C(=O)[C@@H]7CCCC[C@H]7C6=O)cc5s4)c([N+](=O)[O-])c3)S2)cc1Cl.
What is the InChIKey of (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OUUSIIUSRLKDFK-BWDPKJPESA-N. The full InChI is InChI=1S/C32H24ClN5O5S3/c1-16-6-8-18(14-22(16)33)34-31-36-28(39)27(44-31)13-17-7-11-25(24(12-17)38(42)43)45-32-35-23-10-9-19(15-26(23)46-32)37-29(40)20-4-2-3-5-21(20)30(37)41/h6-15,20-21H,2-5H2,1H3,(H,34,36,39)/b27-13-/t20-,21-/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 690.23 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 137036045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).