3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

C21H22ClN3O3S2 — CID 74769045

IUPAC3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCN(C)CCN(C(=O)C=Cc1ccccc1Cl)c1nc2c(S(C)(=O)=O)cccc2s1
InChIInChI=1S/C21H22ClN3O3S2/c1-24(2)13-14-25(19(26)12-11-15-7-4-5-8-16(15)22)21-23-20-17(29-21)9-6-10-18(20)30(3,27)28/h4-12H,13-14H2,1-3H3
InChIKeyPOPGJVIWNRSQPN-UHFFFAOYSA-N
MW464.01 g/mol
LogP3.96
Rot. Bonds7

About 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 74769045) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID74769045
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC Name3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCN(C)CCN(C(=O)C=Cc1ccccc1Cl)c1nc2c(S(C)(=O)=O)cccc2s1
InChIInChI=1S/C21H22ClN3O3S2/c1-24(2)13-14-25(19(26)12-11-15-7-4-5-8-16(15)22)21-23-20-17(29-21)9-6-10-18(20)30(3,27)28/h4-12H,13-14H2,1-3H3
InChIKeyPOPGJVIWNRSQPN-UHFFFAOYSA-N
XLogP3.96
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 74757509
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042
(E)-3-(2-chlorophenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 29278125
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
CID 7510477
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41027086
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946789
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 30460762
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8702817
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 8702831
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946756

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 74769045) is 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide is CN(C)CCN(C(=O)C=Cc1ccccc1Cl)c1nc2c(S(C)(=O)=O)cccc2s1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is POPGJVIWNRSQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-24(2)13-14-25(19(26)12-11-15-7-4-5-8-16(15)22)21-23-20-17(29-21)9-6-10-18(20)30(3,27)28/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 464.01 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 74769045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).