N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide

C20H12BrN3O3S — CID 119081264

IUPACN-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide
SMILESO=C(N/N=C/c1cccc(Br)c1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C20H12BrN3O3S/c21-14-6-3-4-12(8-14)10-22-24-18(25)19-23-16(11-28-19)15-9-13-5-1-2-7-17(13)27-20(15)26/h1-11H,(H,24,25)/b22-10+
InChIKeyLBNFOQAQBGEAFZ-LSHDLFTRSA-N
MW454.31 g/mol
LogP4.44
Rot. Bonds4

About N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide

N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 119081264) has the molecular formula C20H12BrN3O3S and a molecular weight of 454.31 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID119081264
Molecular FormulaC20H12BrN3O3S
Molecular Weight454.31 g/mol
Exact Mass452.98
IUPAC NameN-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide
SMILESO=C(N/N=C/c1cccc(Br)c1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C20H12BrN3O3S/c21-14-6-3-4-12(8-14)10-22-24-18(25)19-23-16(11-28-19)15-9-13-5-1-2-7-17(13)27-20(15)26/h1-11H,(H,24,25)/b22-10+
InChIKeyLBNFOQAQBGEAFZ-LSHDLFTRSA-N
XLogP4.44
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(E)-(3-bromophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96838256
(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6052712
3-[2-[(2E)-2-[(2-bromo-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 156580018
3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3844383
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
CID 71419333
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile
CID 3680012
3-(4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3129291
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 3120938
3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352017
3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 3535291
6-bromo-3-[2-(2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 4694725
3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3792994

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide (CID 119081264) is N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide is O=C(N/N=C/c1cccc(Br)c1)c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is LBNFOQAQBGEAFZ-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H12BrN3O3S/c21-14-6-3-4-12(8-14)10-22-24-18(25)19-23-16(11-28-19)15-9-13-5-1-2-7-17(13)27-20(15)26/h1-11H,(H,24,25)/b22-10+.
What are the key properties of N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide?
N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 454.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 119081264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).