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

C16H11ClN4O3S — CID 4078223

IUPAC1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H11ClN4O3S/c17-11-2-1-3-12(8-11)18-15(22)20-16-19-14(9-25-16)10-4-6-13(7-5-10)21(23)24/h1-9H,(H2,18,19,20,22)
InChIKeyZJYKAXUYGKBVAQ-UHFFFAOYSA-N
MW374.81 g/mol
LogP5.02
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea (PubChem CID 4078223) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
PubChem CID4078223
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H11ClN4O3S/c17-11-2-1-3-12(8-11)18-15(22)20-16-19-14(9-25-16)10-4-6-13(7-5-10)21(23)24/h1-9H,(H2,18,19,20,22)
InChIKeyZJYKAXUYGKBVAQ-UHFFFAOYSA-N
XLogP5.02
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.81
LogP ≤ 55.02
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-(3-chlorophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 1407388
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900085
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636
2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211519
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
1-(3,4-dichlorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 978585
2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5130084
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900121
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
1-(3,4-dichlorophenyl)-3-[4-(4-iodophenyl)-1,3-thiazol-2-yl]urea
CID 121080352

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea (CID 4078223) is 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is ZJYKAXUYGKBVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c17-11-2-1-3-12(8-11)18-15(22)20-16-19-14(9-25-16)10-4-6-13(7-5-10)21(23)24/h1-9H,(H2,18,19,20,22).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea?
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 374.81 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 4078223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).