(Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide

C28H27N3O2S — CID 167943770

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide
SMILESCOc1cccc(/C=C(/CC(=O)NC2c3ccccc3NC2(C)C)c2nc3ccccc3s2)c1
InChIInChI=1S/C28H27N3O2S/c1-28(2)26(21-11-4-5-12-22(21)31-28)30-25(32)17-19(15-18-9-8-10-20(16-18)33-3)27-29-23-13-6-7-14-24(23)34-27/h4-16,26,31H,17H2,1-3H3,(H,30,32)/b19-15-
InChIKeyQBYXHKHSIJJZCW-CYVLTUHYSA-N
MW469.61 g/mol
LogP6.30
Rot. Bonds6

About (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide

(Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide (PubChem CID 167943770) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide
PubChem CID167943770
Molecular FormulaC28H27N3O2S
Molecular Weight469.61 g/mol
Exact Mass469.18
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide
SMILESCOc1cccc(/C=C(/CC(=O)NC2c3ccccc3NC2(C)C)c2nc3ccccc3s2)c1
InChIInChI=1S/C28H27N3O2S/c1-28(2)26(21-11-4-5-12-22(21)31-28)30-25(32)17-19(15-18-9-8-10-20(16-18)33-3)27-29-23-13-6-7-14-24(23)34-27/h4-16,26,31H,17H2,1-3H3,(H,30,32)/b19-15-
InChIKeyQBYXHKHSIJJZCW-CYVLTUHYSA-N
XLogP6.30
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
CID 6518634
(Z)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)but-3-enamide
CID 6221847
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(Z)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enamide
CID 29448109
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide (CID 167943770) is (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide is COc1cccc(/C=C(/CC(=O)NC2c3ccccc3NC2(C)C)c2nc3ccccc3s2)c1.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide?
The InChIKey is QBYXHKHSIJJZCW-CYVLTUHYSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-28(2)26(21-11-4-5-12-22(21)31-28)30-25(32)17-19(15-18-9-8-10-20(16-18)33-3)27-29-23-13-6-7-14-24(23)34-27/h4-16,26,31H,17H2,1-3H3,(H,30,32)/b19-15-.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide?
(Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide has a molecular weight of 469.61 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-dihydroindol-3-yl)-4-(3-methoxyphenyl)but-3-enamide is sourced from PubChem (CID 167943770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).