N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine

C15H16ClN3S2 — CID 63120597

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESCC(C)(C)c1ncc(CNc2c(Cl)ccc3scnc23)s1
InChIInChI=1S/C15H16ClN3S2/c1-15(2,3)14-18-7-9(21-14)6-17-12-10(16)4-5-11-13(12)19-8-20-11/h4-5,7-8,17H,6H2,1-3H3
InChIKeyXDQAYXDMSXCJLY-UHFFFAOYSA-N
MW337.90 g/mol
LogP5.32
Rot. Bonds3

About N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine (PubChem CID 63120597) has the molecular formula C15H16ClN3S2 and a molecular weight of 337.90 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
PubChem CID63120597
Molecular FormulaC15H16ClN3S2
Molecular Weight337.90 g/mol
Exact Mass337.05
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESCC(C)(C)c1ncc(CNc2c(Cl)ccc3scnc23)s1
InChIInChI=1S/C15H16ClN3S2/c1-15(2,3)14-18-7-9(21-14)6-17-12-10(16)4-5-11-13(12)19-8-20-11/h4-5,7-8,17H,6H2,1-3H3
InChIKeyXDQAYXDMSXCJLY-UHFFFAOYSA-N
XLogP5.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.90
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674748
N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 106885126
5-chloro-N-(1,3-thiazol-4-ylmethyl)-1,3-benzothiazol-4-amine
CID 61171394
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 106816279
5-chloro-N-(3-methylbutyl)-1,3-benzothiazol-4-amine
CID 43674780
5-chloro-N-[(2,3-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674721
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 43674813
N-[(3-aminothiophen-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66385331
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 63051536

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine (CID 63120597) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine is CC(C)(C)c1ncc(CNc2c(Cl)ccc3scnc23)s1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The InChIKey is XDQAYXDMSXCJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S2/c1-15(2,3)14-18-7-9(21-14)6-17-12-10(16)4-5-11-13(12)19-8-20-11/h4-5,7-8,17H,6H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine has a molecular weight of 337.90 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 63120597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).