[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate

C23H19N5O3S2 — CID 171400986

IUPAC[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(=O)NC)c2ccc(-c3cccc4ncsc34)cc2)cs1
InChIInChI=1S/C23H19N5O3S2/c1-3-20-27-19(12-32-20)28-22(29)26-18(11-31-23(30)24-2)15-9-7-14(8-10-15)16-5-4-6-17-21(16)33-13-25-17/h1,4-10,12-13,18H,11H2,2H3,(H,24,30)(H2,26,28,29)/t18-/m0/s1
InChIKeyZTZUFSRLULKKMF-SFHVURJKSA-N
MW477.57 g/mol
LogP4.62
Rot. Bonds6

About [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate

[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate (PubChem CID 171400986) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate.

Molecular Properties

Compound Name[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate
PubChem CID171400986
Molecular FormulaC23H19N5O3S2
Molecular Weight477.57 g/mol
Exact Mass477.09
IUPAC Name[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate
SMILESC#Cc1nc(NC(=O)N[C@@H](COC(=O)NC)c2ccc(-c3cccc4ncsc34)cc2)cs1
InChIInChI=1S/C23H19N5O3S2/c1-3-20-27-19(12-32-20)28-22(29)26-18(11-31-23(30)24-2)15-9-7-14(8-10-15)16-5-4-6-17-21(16)33-13-25-17/h1,4-10,12-13,18H,11H2,2H3,(H,24,30)(H2,26,28,29)/t18-/m0/s1
InChIKeyZTZUFSRLULKKMF-SFHVURJKSA-N
XLogP4.62
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]acetamide
CID 169223167
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinolin-8-ylphenyl)ethyl] carbamate
CID 171401022
1-[[5-(1,3-benzothiazol-7-yl)-2-pyridinyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 169223231
[(2R)-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-(4-quinazolin-8-ylphenyl)ethyl] carbamate
CID 171400983
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 167101832
1-[1-[4-[2-(1-cyanocyclopropyl)-3-pyridinyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219626
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[2-hydroxy-1-[4-(2-oxo-1-pyridinyl)phenyl]ethyl]urea
CID 174219610
1-(2-ethynyl-1,3-thiazol-4-yl)-3-[(1R)-2-hydroxy-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]ethyl]urea
CID 169223227
1-[1-[3-chloro-4-(4-oxo-3H-quinazolin-5-yl)phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219559
1-[1-[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101752
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
1-[1-(4-cyclohexylphenyl)-2-hydroxyethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 174219634

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate?
The IUPAC name of [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate (CID 171400986) is [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate.
What is the SMILES notation for [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate?
The canonical SMILES for [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate is C#Cc1nc(NC(=O)N[C@@H](COC(=O)NC)c2ccc(-c3cccc4ncsc34)cc2)cs1.
What is the InChIKey of [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate?
The InChIKey is ZTZUFSRLULKKMF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-3-20-27-19(12-32-20)28-22(29)26-18(11-31-23(30)24-2)15-9-7-14(8-10-15)16-5-4-6-17-21(16)33-13-25-17/h1,4-10,12-13,18H,11H2,2H3,(H,24,30)(H2,26,28,29)/t18-/m0/s1.
What are the key properties of [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate?
[(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate has a molecular weight of 477.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(1,3-benzothiazol-7-yl)phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] N-methylcarbamate is sourced from PubChem (CID 171400986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).