(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C21H16N4S2 — CID 8812078

IUPAC(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccc(Cc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C21H16N4S2/c1-14-13-26-21(24-14)16(11-22)12-23-17-8-6-15(7-9-17)10-20-25-18-4-2-3-5-19(18)27-20/h2-9,12-13,23H,10H2,1H3/b16-12+
InChIKeyHXPYPWRAHAUYII-FOWTUZBSSA-N
MW388.52 g/mol
LogP5.63
Rot. Bonds5

About (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8812078) has the molecular formula C21H16N4S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8812078
Molecular FormulaC21H16N4S2
Molecular Weight388.52 g/mol
Exact Mass388.08
IUPAC Name(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2ccc(Cc3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C21H16N4S2/c1-14-13-26-21(24-14)16(11-22)12-23-17-8-6-15(7-9-17)10-20-25-18-4-2-3-5-19(18)27-20/h2-9,12-13,23H,10H2,1H3/b16-12+
InChIKeyHXPYPWRAHAUYII-FOWTUZBSSA-N
XLogP5.63
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.63
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)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812777
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
CID 8811194
(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811749
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8812078) is (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2ccc(Cc3nc4ccccc4s3)cc2)n1.
What is the InChIKey of (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is HXPYPWRAHAUYII-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H16N4S2/c1-14-13-26-21(24-14)16(11-22)12-23-17-8-6-15(7-9-17)10-20-25-18-4-2-3-5-19(18)27-20/h2-9,12-13,23H,10H2,1H3/b16-12+.
What are the key properties of (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 388.52 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8812078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).