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

C19H12ClN3O3S — CID 5146841

IUPAC1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H12ClN3O3S/c20-12-5-3-6-13(9-12)21-18(25)23-19-22-15(10-27-19)14-8-11-4-1-2-7-16(11)26-17(14)24/h1-10H,(H2,21,22,23,25)
InChIKeyYFBKMOCLNSAMNT-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.21
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (PubChem CID 5146841) has the molecular formula C19H12ClN3O3S and a molecular weight of 397.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
PubChem CID5146841
Molecular FormulaC19H12ClN3O3S
Molecular Weight397.84 g/mol
Exact Mass397.03
IUPAC Name1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C19H12ClN3O3S/c20-12-5-3-6-13(9-12)21-18(25)23-19-22-15(10-27-19)14-8-11-4-1-2-7-16(11)26-17(14)24/h1-10H,(H2,21,22,23,25)
InChIKeyYFBKMOCLNSAMNT-UHFFFAOYSA-N
XLogP5.21
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 41340432
1-(3-chlorophenyl)-3-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]urea
CID 30349488
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
CID 2001935
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
2-[(3-chlorophenyl)carbamoylamino]-N-naphthalen-1-yl-1,3-thiazole-4-carboxamide
CID 16948837
(E)-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 6173167
2-(3-methoxyphenyl)-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 16911422
3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 4078223
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 4006186
N-[2-[[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 112799500
4-morpholin-4-yl-4-oxo-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanamide
CID 1307730

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea (CID 5146841) is 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is YFBKMOCLNSAMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S/c20-12-5-3-6-13(9-12)21-18(25)23-19-22-15(10-27-19)14-8-11-4-1-2-7-16(11)26-17(14)24/h1-10H,(H2,21,22,23,25).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea?
1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 397.84 g/mol, XLogP of 5.21, 3 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-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 5146841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).