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

C22H15N3O3S — CID 5144333

IUPAC3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccccc1NC=C(C#N)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C22H15N3O3S/c1-27-20-9-5-3-7-17(20)24-12-15(11-23)21-25-18(13-29-21)16-10-14-6-2-4-8-19(14)28-22(16)26/h2-10,12-13,24H,1H3
InChIKeyVCUCPYHYJRCGRV-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.90
Rot. Bonds5

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

3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5144333) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID5144333
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccccc1NC=C(C#N)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C22H15N3O3S/c1-27-20-9-5-3-7-17(20)24-12-15(11-23)21-25-18(13-29-21)16-10-14-6-2-4-8-19(14)28-22(16)26/h2-10,12-13,24H,1H3
InChIKeyVCUCPYHYJRCGRV-UHFFFAOYSA-N
XLogP4.90
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dichloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1358410
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3833015
3-(naphthalen-2-ylamino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3844383
3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1352017
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(5-chloro-2-methoxyanilino)prop-2-enenitrile
CID 4565109
methyl 2-[[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 53451720
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721451
[4-[2-cyano-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]ethenyl]-2,6-dimethoxyphenyl] acetate
CID 4638130
3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3777909
2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile
CID 3680012
(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyanilino)prop-2-enenitrile
CID 1383129
(E)-3-(3-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6052712

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5144333) is 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccccc1NC=C(C#N)c1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is VCUCPYHYJRCGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S/c1-27-20-9-5-3-7-17(20)24-12-15(11-23)21-25-18(13-29-21)16-10-14-6-2-4-8-19(14)28-22(16)26/h2-10,12-13,24H,1H3.
What are the key properties of 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 401.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5144333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).