3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

C16H15N3OS2 — CID 103598762

IUPAC3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCc1nc(CN(C)C(=O)C=Cc2nc3ccccc3s2)cs1
InChIInChI=1S/C16H15N3OS2/c1-11-17-12(10-21-11)9-19(2)16(20)8-7-15-18-13-5-3-4-6-14(13)22-15/h3-8,10H,9H2,1-2H3
InChIKeyURDUGMMAQCBPOK-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.73
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (PubChem CID 103598762) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
PubChem CID103598762
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCc1nc(CN(C)C(=O)C=Cc2nc3ccccc3s2)cs1
InChIInChI=1S/C16H15N3OS2/c1-11-17-12(10-21-11)9-19(2)16(20)8-7-15-18-13-5-3-4-6-14(13)22-15/h3-8,10H,9H2,1-2H3
InChIKeyURDUGMMAQCBPOK-UHFFFAOYSA-N
XLogP3.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047382
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479461
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-N-methylprop-2-enamide
CID 9117658
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
(E)-3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 78768621
3-(1,3-benzothiazol-2-yl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 76856979
(E)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-phenylprop-2-enamide
CID 7670126
N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598767
(E)-3-(1,3-benzothiazol-2-yl)-N-benzyl-N-(3-methylphenyl)prop-2-enamide
CID 8895298
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
CID 55333731
1-(1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79818598

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (CID 103598762) is 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is Cc1nc(CN(C)C(=O)C=Cc2nc3ccccc3s2)cs1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The InChIKey is URDUGMMAQCBPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-11-17-12(10-21-11)9-19(2)16(20)8-7-15-18-13-5-3-4-6-14(13)22-15/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 329.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 103598762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).