1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid

C16H18ClNO2S — CID 79525109

IUPAC1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccc(Cl)cc3s2)CCCCCC1
InChIInChI=1S/C16H18ClNO2S/c17-11-5-6-12-13(9-11)21-14(18-12)10-16(15(19)20)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,19,20)
InChIKeyOMQQGKVJMAGDKB-UHFFFAOYSA-N
MW323.84 g/mol
LogP4.92
Rot. Bonds3

About 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid

1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 79525109) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID79525109
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Name1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccc(Cl)cc3s2)CCCCCC1
InChIInChI=1S/C16H18ClNO2S/c17-11-5-6-12-13(9-11)21-14(18-12)10-16(15(19)20)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,19,20)
InChIKeyOMQQGKVJMAGDKB-UHFFFAOYSA-N
XLogP4.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 43470944
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 43470958
1-[(6-chloro-1,3-benzoxazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 81433634
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451119
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 135858524
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
2-[1-[(6-methyl-1,3-benzothiazol-2-yl)methyl]cyclopentyl]acetic acid
CID 79142694
3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104632352
1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
CID 79528035

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid (CID 79525109) is 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nc3ccc(Cl)cc3s2)CCCCCC1.
What is the InChIKey of 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is OMQQGKVJMAGDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-11-5-6-12-13(9-11)21-14(18-12)10-16(15(19)20)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2,(H,19,20).
What are the key properties of 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 323.84 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79525109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).