3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide

C19H11N3O5S — CID 2303553

IUPAC3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11N3O5S/c23-17(12-5-3-6-13(8-12)22(25)26)21-19-20-15(10-28-19)14-9-11-4-1-2-7-16(11)27-18(14)24/h1-10H,(H,20,21,23)
InChIKeyOGOODNXQJDMKBS-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.08
Rot. Bonds4

About 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide

3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2303553) has the molecular formula C19H11N3O5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID2303553
Molecular FormulaC19H11N3O5S
Molecular Weight393.38 g/mol
Exact Mass393.04
IUPAC Name3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11N3O5S/c23-17(12-5-3-6-13(8-12)22(25)26)21-19-20-15(10-28-19)14-9-11-4-1-2-7-16(11)27-18(14)24/h1-10H,(H,20,21,23)
InChIKeyOGOODNXQJDMKBS-UHFFFAOYSA-N
XLogP4.08
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4158043
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 3331893
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2671468
3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4133281
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
CID 2001935
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
CID 5146841
N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 2959675
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 4006186
N-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3264457
2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 21205537

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide (CID 2303553) is 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is OGOODNXQJDMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O5S/c23-17(12-5-3-6-13(8-12)22(25)26)21-19-20-15(10-28-19)14-9-11-4-1-2-7-16(11)27-18(14)24/h1-10H,(H,20,21,23).
What are the key properties of 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 393.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2303553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).