(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

C10H7ClN2O3S2 — CID 4749460

IUPAC(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCSC1=S
InChIInChI=1S/C10H7ClN2O3S2/c11-7-2-1-6(5-8(7)13(15)16)9(14)12-3-4-18-10(12)17/h1-2,5H,3-4H2
InChIKeyOMAQCCSUVURYEI-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.72
Rot. Bonds2

About (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone

(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (PubChem CID 4749460) has the molecular formula C10H7ClN2O3S2 and a molecular weight of 302.76 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
PubChem CID4749460
Molecular FormulaC10H7ClN2O3S2
Molecular Weight302.76 g/mol
Exact Mass301.96
IUPAC Name(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCSC1=S
InChIInChI=1S/C10H7ClN2O3S2/c11-7-2-1-6(5-8(7)13(15)16)9(14)12-3-4-18-10(12)17/h1-2,5H,3-4H2
InChIKeyOMAQCCSUVURYEI-UHFFFAOYSA-N
XLogP2.72
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
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(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
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(4-chloro-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone (CID 4749460) is (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCSC1=S.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The InChIKey is OMAQCCSUVURYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3S2/c11-7-2-1-6(5-8(7)13(15)16)9(14)12-3-4-18-10(12)17/h1-2,5H,3-4H2.
What are the key properties of (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone has a molecular weight of 302.76 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 4749460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).