(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C16H13N3O4S2 — CID 2934505

IUPAC(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/C(=O)N(C)c3c(C)cc([N+](=O)[O-])cc32)SC1=S
InChIInChI=1S/C16H13N3O4S2/c1-4-5-18-15(21)13(25-16(18)24)11-10-7-9(19(22)23)6-8(2)12(10)17(3)14(11)20/h4,6-7H,1,5H2,2-3H3/b13-11-
InChIKeyLDGOOIFLPFRSON-QBFSEMIESA-N
MW375.43 g/mol
LogP2.64
Rot. Bonds3

About (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2934505) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2934505
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/C(=O)N(C)c3c(C)cc([N+](=O)[O-])cc32)SC1=S
InChIInChI=1S/C16H13N3O4S2/c1-4-5-18-15(21)13(25-16(18)24)11-10-7-9(19(22)23)6-8(2)12(10)17(3)14(11)20/h4,6-7H,1,5H2,2-3H3/b13-11-
InChIKeyLDGOOIFLPFRSON-QBFSEMIESA-N
XLogP2.64
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Related Compounds

2-(4-chlorophenyl)imino-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-methyl-1,3-thiazolidin-4-one
CID 3854508
5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3099568
5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3755174
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2204007
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3103724
3-amino-5-(1,7-dimethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328612
(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2217592
5-[(5-nitrothiophen-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47286188
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1309754
3-(4-methylphenyl)-5-(2-oxo-1-prop-2-enylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4267809

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2934505) is (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/C(=O)N(C)c3c(C)cc([N+](=O)[O-])cc32)SC1=S.
What is the InChIKey of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LDGOOIFLPFRSON-QBFSEMIESA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-4-5-18-15(21)13(25-16(18)24)11-10-7-9(19(22)23)6-8(2)12(10)17(3)14(11)20/h4,6-7H,1,5H2,2-3H3/b13-11-.
What are the key properties of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2934505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).