2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid

C17H12N2O4S2 — CID 9035834

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O4S2/c20-16(21)10-24-15(9-11-5-1-3-7-13(11)19(22)23)17-18-12-6-2-4-8-14(12)25-17/h1-9H,10H2,(H,20,21)/b15-9-
InChIKeyMWKSLGDOQGNENP-DHDCSXOGSA-N
MW372.43 g/mol
LogP4.52
Rot. Bonds6

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid (PubChem CID 9035834) has the molecular formula C17H12N2O4S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
PubChem CID9035834
Molecular FormulaC17H12N2O4S2
Molecular Weight372.43 g/mol
Exact Mass372.02
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O4S2/c20-16(21)10-24-15(9-11-5-1-3-7-13(11)19(22)23)17-18-12-6-2-4-8-14(12)25-17/h1-9H,10H2,(H,20,21)/b15-9-
InChIKeyMWKSLGDOQGNENP-DHDCSXOGSA-N
XLogP4.52
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid
CID 9035898
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethenyl]sulfanylacetic acid
CID 9035794
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
CID 8862754
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]sulfanylacetic acid
CID 18272711
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate
CID 9035893
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713705
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
CID 7594316
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid (CID 9035834) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid is O=C(O)CS/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid?
The InChIKey is MWKSLGDOQGNENP-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12N2O4S2/c20-16(21)10-24-15(9-11-5-1-3-7-13(11)19(22)23)17-18-12-6-2-4-8-14(12)25-17/h1-9H,10H2,(H,20,21)/b15-9-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid has a molecular weight of 372.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid is sourced from PubChem (CID 9035834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).