[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid

C20H19ClN2O3S — CID 89478376

IUPAC[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid
SMILESO=C(O)N(CC1CC1)[C@@H](c1nc2ccccc2s1)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O3S/c21-14-5-3-4-13(10-14)18(24)17(23(20(25)26)11-12-8-9-12)19-22-15-6-1-2-7-16(15)27-19/h1-7,10,12,17-18,24H,8-9,11H2,(H,25,26)/t17-,18-/m1/s1
InChIKeyMNIZKJXVUPIPKS-QZTJIDSGSA-N
MW402.90 g/mol
LogP5.11
Rot. Bonds6

About [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid

[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid (PubChem CID 89478376) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid.

Molecular Properties

Compound Name[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid
PubChem CID89478376
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid
SMILESO=C(O)N(CC1CC1)[C@@H](c1nc2ccccc2s1)[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN2O3S/c21-14-5-3-4-13(10-14)18(24)17(23(20(25)26)11-12-8-9-12)19-22-15-6-1-2-7-16(15)27-19/h1-7,10,12,17-18,24H,8-9,11H2,(H,25,26)/t17-,18-/m1/s1
InChIKeyMNIZKJXVUPIPKS-QZTJIDSGSA-N
XLogP5.11
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid?
The IUPAC name of [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid (CID 89478376) is [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid.
What is the SMILES notation for [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid?
The canonical SMILES for [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid is O=C(O)N(CC1CC1)[C@@H](c1nc2ccccc2s1)[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid?
The InChIKey is MNIZKJXVUPIPKS-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c21-14-5-3-4-13(10-14)18(24)17(23(20(25)26)11-12-8-9-12)19-22-15-6-1-2-7-16(15)27-19/h1-7,10,12,17-18,24H,8-9,11H2,(H,25,26)/t17-,18-/m1/s1.
What are the key properties of [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid?
[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid has a molecular weight of 402.90 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid is sourced from PubChem (CID 89478376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).