(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile

C20H16N4O4S — CID 51399845

IUPAC(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccccc3[N+](=O)[O-])n2)cc1OC
InChIInChI=1S/C20H16N4O4S/c1-27-18-8-7-13(9-19(18)28-2)16-12-29-20(23-16)14(10-21)11-22-15-5-3-4-6-17(15)24(25)26/h3-9,11-12,22H,1-2H3/b14-11-
InChIKeyRKTJXBHRQJKQTF-KAMYIIQDSA-N
MW408.44 g/mol
LogP4.71
Rot. Bonds7

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

(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile (PubChem CID 51399845) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
PubChem CID51399845
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccccc3[N+](=O)[O-])n2)cc1OC
InChIInChI=1S/C20H16N4O4S/c1-27-18-8-7-13(9-19(18)28-2)16-12-29-20(23-16)14(10-21)11-22-15-5-3-4-6-17(15)24(25)26/h3-9,11-12,22H,1-2H3/b14-11-
InChIKeyRKTJXBHRQJKQTF-KAMYIIQDSA-N
XLogP4.71
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile
CID 6149354
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6272402
3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1415860
3-(2-methoxy-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3811561
2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxy-4-nitroanilino)prop-2-enenitrile
CID 3704605
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 2856464
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3716146
3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3811877
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 2856303
3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4048664
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3469944

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile (CID 51399845) is (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C\Nc3ccccc3[N+](=O)[O-])n2)cc1OC.
What is the InChIKey of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile?
The InChIKey is RKTJXBHRQJKQTF-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-27-18-8-7-13(9-19(18)28-2)16-12-29-20(23-16)14(10-21)11-22-15-5-3-4-6-17(15)24(25)26/h3-9,11-12,22H,1-2H3/b14-11-.
What are the key properties of (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile?
(Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile has a molecular weight of 408.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 51399845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).