3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H14N4O3S — CID 3811561

IUPAC3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N4O3S/c1-26-18-9-15(23(24)25)7-8-16(18)21-11-14(10-20)19-22-17(12-27-19)13-5-3-2-4-6-13/h2-9,11-12,21H,1H3
InChIKeyRGHHZXFNBYRYOH-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.70
Rot. Bonds6

About 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3811561) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3811561
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H14N4O3S/c1-26-18-9-15(23(24)25)7-8-16(18)21-11-14(10-20)19-22-17(12-27-19)13-5-3-2-4-6-13/h2-9,11-12,21H,1H3
InChIKeyRGHHZXFNBYRYOH-UHFFFAOYSA-N
XLogP4.70
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile
CID 3704605
(E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2856378
3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3687208
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 6149354
(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 51399845
(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 1390446
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 1415314
(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6272402
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944
3-(3-nitroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3659604
2-[[2-cyano-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 3606787

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3811561) is 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc([N+](=O)[O-])ccc1NC=C(C#N)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is RGHHZXFNBYRYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-26-18-9-15(23(24)25)7-8-16(18)21-11-14(10-20)19-22-17(12-27-19)13-5-3-2-4-6-13/h2-9,11-12,21H,1H3.
What are the key properties of 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 378.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3811561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).