3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H13N3O2S — CID 5010066

IUPAC3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H13N3O2S/c20-9-14(10-21-15-4-2-1-3-5-15)19-22-16(11-25-19)13-6-7-17-18(8-13)24-12-23-17/h1-8,10-11,21H,12H2
InChIKeyATNIMNQOOASLCX-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.52
Rot. Bonds4

About 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5010066) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID5010066
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C19H13N3O2S/c20-9-14(10-21-15-4-2-1-3-5-15)19-22-16(11-25-19)13-6-7-17-18(8-13)24-12-23-17/h1-8,10-11,21H,12H2
InChIKeyATNIMNQOOASLCX-UHFFFAOYSA-N
XLogP4.52
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
CID 171977361
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 6242738
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1385161
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4647880
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1393145
(2Z,4E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-phenylpenta-2,4-dienenitrile
CID 1352095
(E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 143044710
3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3467001
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 2856247
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)prop-2-enenitrile
CID 7114906

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5010066) is 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=CNc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is ATNIMNQOOASLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c20-9-14(10-21-15-4-2-1-3-5-15)19-22-16(11-25-19)13-6-7-17-18(8-13)24-12-23-17/h1-8,10-11,21H,12H2.
What are the key properties of 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 347.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5010066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).