2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C29H19ClN4O6S2 — CID 137036221

IUPAC2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(CSc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIInChI=1S/C29H19ClN4O6S2/c30-22-9-8-20(14-21(22)28(37)38)32-29-33-27(36)25(42-29)12-16-5-10-24(23(11-16)34(39)40)41-15-26(35)31-19-7-6-17-3-1-2-4-18(17)13-19/h1-14H,15H2,(H,31,35)(H,37,38)(H,32,33,36)/b25-12-
InChIKeyWVGBZQCAKPXEKI-ROTLSHHCSA-N
MW619.08 g/mol
LogP6.72
Rot. Bonds8

About 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 137036221) has the molecular formula C29H19ClN4O6S2 and a molecular weight of 619.08 g/mol. Its IUPAC name is 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID137036221
Molecular FormulaC29H19ClN4O6S2
Molecular Weight619.08 g/mol
Exact Mass618.04
IUPAC Name2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(CSc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1
InChIInChI=1S/C29H19ClN4O6S2/c30-22-9-8-20(14-21(22)28(37)38)32-29-33-27(36)25(42-29)12-16-5-10-24(23(11-16)34(39)40)41-15-26(35)31-19-7-6-17-3-1-2-4-18(17)13-19/h1-14H,15H2,(H,31,35)(H,37,38)(H,32,33,36)/b25-12-
InChIKeyWVGBZQCAKPXEKI-ROTLSHHCSA-N
XLogP6.72
TPSA151.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenyl]sulfanyl-N-phenylacetamide
CID 137035995
(5E)-5-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135951038
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
2-bromo-2-[4-[[(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-fluorophenyl]acetic acid
CID 135540995
(5E)-2-(2-chlorophenyl)imino-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135444105
4-[(Z)-(2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135766173
N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 137018088
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841223
(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135766073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 137036221) is 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(CSc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1.
What is the InChIKey of 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is WVGBZQCAKPXEKI-ROTLSHHCSA-N. The full InChI is InChI=1S/C29H19ClN4O6S2/c30-22-9-8-20(14-21(22)28(37)38)32-29-33-27(36)25(42-29)12-16-5-10-24(23(11-16)34(39)40)41-15-26(35)31-19-7-6-17-3-1-2-4-18(17)13-19/h1-14H,15H2,(H,31,35)(H,37,38)(H,32,33,36)/b25-12-.
What are the key properties of 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 619.08 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(5Z)-5-[[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 137036221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).