[(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate

C18H14N4O3S — CID 175341593

IUPAC[(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate
SMILESN#CC[C@@H](OC(N)=O)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N4O3S/c19-10-9-14(25-18(20)24)16(23)21-12-7-5-11(6-8-12)17-22-13-3-1-2-4-15(13)26-17/h1-8,14H,9H2,(H2,20,24)(H,21,23)/t14-/m1/s1
InChIKeyCMGAPEXIXXVOGB-CQSZACIVSA-N
MW366.40 g/mol
LogP3.28
Rot. Bonds5

About [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate

[(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate (PubChem CID 175341593) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate
PubChem CID175341593
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name[(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate
SMILESN#CC[C@@H](OC(N)=O)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N4O3S/c19-10-9-14(25-18(20)24)16(23)21-12-7-5-11(6-8-12)17-22-13-3-1-2-4-15(13)26-17/h1-8,14H,9H2,(H2,20,24)(H,21,23)/t14-/m1/s1
InChIKeyCMGAPEXIXXVOGB-CQSZACIVSA-N
XLogP3.28
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyanoacetamide
CID 168524270
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-bis[(2-hydroxyphenyl)methylideneamino]propanamide;platinum
CID 162702733
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
(2R)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 42278690
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
4-(1,3-benzothiazol-2-yl)benzamide
CID 28689293
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(benzylamino)acetamide
CID 155808483

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate?
The IUPAC name of [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate (CID 175341593) is [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate is N#CC[C@@H](OC(N)=O)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate?
The InChIKey is CMGAPEXIXXVOGB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14N4O3S/c19-10-9-14(25-18(20)24)16(23)21-12-7-5-11(6-8-12)17-22-13-3-1-2-4-15(13)26-17/h1-8,14H,9H2,(H2,20,24)(H,21,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate?
[(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate has a molecular weight of 366.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(1,3-benzothiazol-2-yl)anilino]-3-cyano-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175341593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).