(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

C21H19N3O4S2 — CID 56512360

IUPAC(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCCCc1nc(COC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cs1
InChIInChI=1S/C21H19N3O4S2/c1-2-5-19-22-16(13-29-19)12-28-21(25)14-8-10-15(11-9-14)23-20-17-6-3-4-7-18(17)30(26,27)24-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24)
InChIKeySRHDPXYROKDFRD-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.01
Rot. Bonds6

About (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate

(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (PubChem CID 56512360) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.

Molecular Properties

Compound Name(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
PubChem CID56512360
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
SMILESCCCc1nc(COC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cs1
InChIInChI=1S/C21H19N3O4S2/c1-2-5-19-22-16(13-29-19)12-28-21(25)14-8-10-15(11-9-14)23-20-17-6-3-4-7-18(17)30(26,27)24-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24)
InChIKeySRHDPXYROKDFRD-UHFFFAOYSA-N
XLogP4.01
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate with MolForge

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Related Compounds

3-methylbutyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 37134520
2-(2-methylphenoxy)ethyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30391528
(3-methyloxetan-3-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 47590217
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30669023
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30427705
(2-ethyl-1,3-thiazol-4-yl)methyl 4-(cyclopropanecarbonylamino)benzoate
CID 31601334
(2-propyl-1,3-thiazol-4-yl)methyl 2-(difluoromethoxy)benzoate
CID 55571035
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915
1,1-dioxo-N-(4-phenylmethoxyphenyl)-1,2-benzothiazol-3-amine
CID 1194613
[2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] benzoate chloride
CID 21214643
ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
CID 2388809

Frequently Asked Questions

What is the IUPAC name of (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The IUPAC name of (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate (CID 56512360) is (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate.
What is the SMILES notation for (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The canonical SMILES for (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is CCCc1nc(COC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cs1.
What is the InChIKey of (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
The InChIKey is SRHDPXYROKDFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-2-5-19-22-16(13-29-19)12-28-21(25)14-8-10-15(11-9-14)23-20-17-6-3-4-7-18(17)30(26,27)24-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24).
What are the key properties of (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate?
(2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate has a molecular weight of 441.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-1,3-thiazol-4-yl)methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate is sourced from PubChem (CID 56512360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).