(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H12N4S2 — CID 8811749

IUPAC(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2nc3c(ccc4ccccc43)s2)n1
InChIInChI=1S/C18H12N4S2/c1-11-10-23-17(21-11)13(8-19)9-20-18-22-16-14-5-3-2-4-12(14)6-7-15(16)24-18/h2-7,9-10H,1H3,(H,20,22)/b13-9+
InChIKeyOZQVHCXTEIMIPB-UKTHLTGXSA-N
MW348.46 g/mol
LogP5.19
Rot. Bonds3

About (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811749) has the molecular formula C18H12N4S2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8811749
Molecular FormulaC18H12N4S2
Molecular Weight348.46 g/mol
Exact Mass348.05
IUPAC Name(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2nc3c(ccc4ccccc43)s2)n1
InChIInChI=1S/C18H12N4S2/c1-11-10-23-17(21-11)13(8-19)9-20-18-22-16-14-5-3-2-4-12(14)6-7-15(16)24-18/h2-7,9-10H,1H3,(H,20,22)/b13-9+
InChIKeyOZQVHCXTEIMIPB-UKTHLTGXSA-N
XLogP5.19
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.19
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-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812410
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
CID 8812233
(E)-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811664
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812777
3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 126805931
(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812078
(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-3-ylamino)prop-2-enenitrile
CID 8821656

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811749) is (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2nc3c(ccc4ccccc43)s2)n1.
What is the InChIKey of (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is OZQVHCXTEIMIPB-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H12N4S2/c1-11-10-23-17(21-11)13(8-19)9-20-18-22-16-14-5-3-2-4-12(14)6-7-15(16)24-18/h2-7,9-10H,1H3,(H,20,22)/b13-9+.
What are the key properties of (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 348.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).