tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate

C19H20ClN3O4S — CID 11611527

IUPACtert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccco1)C(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C19H20ClN3O4S/c1-19(2,3)27-18(25)21-13(10-11-6-5-9-26-11)16(24)23-17-22-15-12(20)7-4-8-14(15)28-17/h4-9,13H,10H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyNVWIKRJCEHBIEL-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.62
Rot. Bonds5

About tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 11611527) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID11611527
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Nametert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccco1)C(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C19H20ClN3O4S/c1-19(2,3)27-18(25)21-13(10-11-6-5-9-26-11)16(24)23-17-22-15-12(20)7-4-8-14(15)28-17/h4-9,13H,10H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyNVWIKRJCEHBIEL-UHFFFAOYSA-N
XLogP4.62
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 11552803
tert-butyl N-[3-(furan-2-yl)-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11631678
tert-butyl N-[1-(2,6-diethylanilino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 11523892
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
2-[(2-chloroacetyl)amino]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 11611194
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 2876512
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[5-chloro-2-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 162391095
tert-butyl N-[(2S)-1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 71818229
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate (CID 11611527) is tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccco1)C(=O)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is NVWIKRJCEHBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-19(2,3)27-18(25)21-13(10-11-6-5-9-26-11)16(24)23-17-22-15-12(20)7-4-8-14(15)28-17/h4-9,13H,10H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 421.91 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11611527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).