5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine

C15H21ClN2S — CID 102906846

IUPAC5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
SMILESCC(C)C(CNc1nc2cc(Cl)ccc2s1)C(C)C
InChIInChI=1S/C15H21ClN2S/c1-9(2)12(10(3)4)8-17-15-18-13-7-11(16)5-6-14(13)19-15/h5-7,9-10,12H,8H2,1-4H3,(H,17,18)
InChIKeyIZXZXJXIDCXEDO-UHFFFAOYSA-N
MW296.87 g/mol
LogP5.29
Rot. Bonds5

About 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine

5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine (PubChem CID 102906846) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
PubChem CID102906846
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
SMILESCC(C)C(CNc1nc2cc(Cl)ccc2s1)C(C)C
InChIInChI=1S/C15H21ClN2S/c1-9(2)12(10(3)4)8-17-15-18-13-7-11(16)5-6-14(13)19-15/h5-7,9-10,12H,8H2,1-4H3,(H,17,18)
InChIKeyIZXZXJXIDCXEDO-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.87
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 62992189
6-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906848
5-chloro-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 106294877
N-[(4-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-2-amine
CID 54937658
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
5-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 43371237
5-chloro-N-(2-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 113471870
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43306407
6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906844
5-chloro-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-2-amine
CID 43524200
5-chloro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106375173

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine (CID 102906846) is 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine is CC(C)C(CNc1nc2cc(Cl)ccc2s1)C(C)C.
What is the InChIKey of 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
The InChIKey is IZXZXJXIDCXEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-9(2)12(10(3)4)8-17-15-18-13-7-11(16)5-6-14(13)19-15/h5-7,9-10,12H,8H2,1-4H3,(H,17,18).
What are the key properties of 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine has a molecular weight of 296.87 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 102906846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).