(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile

C19H14BrN3OS — CID 2253162

IUPAC(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(N/C=C(/C#N)c2nc(-c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C19H14BrN3OS/c1-24-17-7-5-16(6-8-17)22-11-14(10-21)19-23-18(12-25-19)13-3-2-4-15(20)9-13/h2-9,11-12,22H,1H3/b14-11-
InChIKeyXGZMOOHVDPBXED-KAMYIIQDSA-N
MW412.31 g/mol
LogP5.56
Rot. Bonds5

About (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile

(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile (PubChem CID 2253162) has the molecular formula C19H14BrN3OS and a molecular weight of 412.31 g/mol. Its IUPAC name is (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
PubChem CID2253162
Molecular FormulaC19H14BrN3OS
Molecular Weight412.31 g/mol
Exact Mass411.00
IUPAC Name(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(N/C=C(/C#N)c2nc(-c3cccc(Br)c3)cs2)cc1
InChIInChI=1S/C19H14BrN3OS/c1-24-17-7-5-16(6-8-17)22-11-14(10-21)19-23-18(12-25-19)13-3-2-4-15(20)9-13/h2-9,11-12,22H,1H3/b14-11-
InChIKeyXGZMOOHVDPBXED-KAMYIIQDSA-N
XLogP5.56
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 27532541
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
CID 3753565
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352029
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(Z)-3-(4-butylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7113547
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 2870698
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 51045223
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1393145
3-(4-methoxyanilino)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3873006

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile (CID 2253162) is (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile is COc1ccc(N/C=C(/C#N)c2nc(-c3cccc(Br)c3)cs2)cc1.
What is the InChIKey of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
The InChIKey is XGZMOOHVDPBXED-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H14BrN3OS/c1-24-17-7-5-16(6-8-17)22-11-14(10-21)19-23-18(12-25-19)13-3-2-4-15(20)9-13/h2-9,11-12,22H,1H3/b14-11-.
What are the key properties of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile?
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile has a molecular weight of 412.31 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 2253162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).