1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea

C14H9ClN4O3S2 — CID 4616329

IUPAC1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIInChI=1S/C14H9ClN4O3S2/c15-12-6-5-11(24-12)10-7-23-14(17-10)18-13(20)16-8-1-3-9(4-2-8)19(21)22/h1-7H,(H2,16,17,18,20)
InChIKeyRMIYBPCILDWTJZ-UHFFFAOYSA-N
MW380.84 g/mol
LogP5.08
Rot. Bonds4

About 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea

1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea (PubChem CID 4616329) has the molecular formula C14H9ClN4O3S2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea
PubChem CID4616329
Molecular FormulaC14H9ClN4O3S2
Molecular Weight380.84 g/mol
Exact Mass379.98
IUPAC Name1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIInChI=1S/C14H9ClN4O3S2/c15-12-6-5-11(24-12)10-7-23-14(17-10)18-13(20)16-8-1-3-9(4-2-8)19(21)22/h1-7H,(H2,16,17,18,20)
InChIKeyRMIYBPCILDWTJZ-UHFFFAOYSA-N
XLogP5.08
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.84
LogP ≤ 55.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea (CID 4616329) is 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea?
The InChIKey is RMIYBPCILDWTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3S2/c15-12-6-5-11(24-12)10-7-23-14(17-10)18-13(20)16-8-1-3-9(4-2-8)19(21)22/h1-7H,(H2,16,17,18,20).
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea?
1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea has a molecular weight of 380.84 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 4616329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).