5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine

C16H17N3OS2 — CID 7513021

IUPAC5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(Nc3nc4c(s3)C[C@H](C)CC4)nc2c1
InChIInChI=1S/C16H17N3OS2/c1-9-3-5-11-14(7-9)22-15(17-11)19-16-18-12-8-10(20-2)4-6-13(12)21-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18,19)/t9-/m1/s1
InChIKeyVVWDXGZKPFERIJ-SECBINFHSA-N
MW331.47 g/mol
LogP4.63
Rot. Bonds3

About 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine

5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 7513021) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine
PubChem CID7513021
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(Nc3nc4c(s3)C[C@H](C)CC4)nc2c1
InChIInChI=1S/C16H17N3OS2/c1-9-3-5-11-14(7-9)22-15(17-11)19-16-18-12-8-10(20-2)4-6-13(12)21-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18,19)/t9-/m1/s1
InChIKeyVVWDXGZKPFERIJ-SECBINFHSA-N
XLogP4.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943
3,5-dimethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 959053
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
5-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7513043
5-methoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 43968995
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 18585858
4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide
CID 41411688
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
CID 46601361
2-(4-fluorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17010819
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
CID 7513120
2-(3,4-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16911849

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine (CID 7513021) is 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine is COc1ccc2sc(Nc3nc4c(s3)C[C@H](C)CC4)nc2c1.
What is the InChIKey of 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is VVWDXGZKPFERIJ-SECBINFHSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-9-3-5-11-14(7-9)22-15(17-11)19-16-18-12-8-10(20-2)4-6-13(12)21-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18,19)/t9-/m1/s1.
What are the key properties of 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine?
5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 331.47 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 7513021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).