ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate

C18H20ClN5O3S — CID 86950155

IUPACethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(NC(=O)c3c(C)nn(CCCl)c3C)cc2s1
InChIInChI=1S/C18H20ClN5O3S/c1-4-27-18(26)22-17-21-13-6-5-12(9-14(13)28-17)20-16(25)15-10(2)23-24(8-7-19)11(15)3/h5-6,9H,4,7-8H2,1-3H3,(H,20,25)(H,21,22,26)
InChIKeySCYWHOIGCXBJQL-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.17
Rot. Bonds6

About ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate

ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 86950155) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
PubChem CID86950155
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Nameethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(NC(=O)c3c(C)nn(CCCl)c3C)cc2s1
InChIInChI=1S/C18H20ClN5O3S/c1-4-27-18(26)22-17-21-13-6-5-12(9-14(13)28-17)20-16(25)15-10(2)23-24(8-7-19)11(15)3/h5-6,9H,4,7-8H2,1-3H3,(H,20,25)(H,21,22,26)
InChIKeySCYWHOIGCXBJQL-UHFFFAOYSA-N
XLogP4.17
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate with MolForge

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Related Compounds

N-(2-acetamido-1,3-benzothiazol-6-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 51090475
ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 86872439
ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
CID 134140511
ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
CID 86950156
5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 2556257
1-benzyl-5-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpyrazole-4-carboxamide
CID 26251673
5-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46690950
2,6-dimethoxy-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 6457255
ethyl 2-[[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-2-oxoacetate
CID 134150761
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51123615
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19559947

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate (CID 86950155) is ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(NC(=O)c3c(C)nn(CCCl)c3C)cc2s1.
What is the InChIKey of ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is SCYWHOIGCXBJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-4-27-18(26)22-17-21-13-6-5-12(9-14(13)28-17)20-16(25)15-10(2)23-24(8-7-19)11(15)3/h5-6,9H,4,7-8H2,1-3H3,(H,20,25)(H,21,22,26).
What are the key properties of ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 421.91 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 86950155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).