[4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol

C14H17N3OS — CID 177304827

IUPAC[4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol
SMILESNc1nc2c(s1)CC(N)(c1ccc(CO)cc1)CC2
InChIInChI=1S/C14H17N3OS/c15-13-17-11-5-6-14(16,7-12(11)19-13)10-3-1-9(8-18)2-4-10/h1-4,18H,5-8,16H2,(H2,15,17)
InChIKeyLLUQKXZQCQLMMD-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.56
Rot. Bonds2

About [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol

[4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol (PubChem CID 177304827) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol.

Molecular Properties

Compound Name[4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol
PubChem CID177304827
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name[4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol
SMILESNc1nc2c(s1)CC(N)(c1ccc(CO)cc1)CC2
InChIInChI=1S/C14H17N3OS/c15-13-17-11-5-6-14(16,7-12(11)19-13)10-3-1-9(8-18)2-4-10/h1-4,18H,5-8,16H2,(H2,15,17)
InChIKeyLLUQKXZQCQLMMD-UHFFFAOYSA-N
XLogP1.56
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol?
The IUPAC name of [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol (CID 177304827) is [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol.
What is the SMILES notation for [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol?
The canonical SMILES for [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol is Nc1nc2c(s1)CC(N)(c1ccc(CO)cc1)CC2.
What is the InChIKey of [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol?
The InChIKey is LLUQKXZQCQLMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c15-13-17-11-5-6-14(16,7-12(11)19-13)10-3-1-9(8-18)2-4-10/h1-4,18H,5-8,16H2,(H2,15,17).
What are the key properties of [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol?
[4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol has a molecular weight of 275.38 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diamino-5,7-dihydro-4H-1,3-benzothiazol-6-yl)phenyl]methanol is sourced from PubChem (CID 177304827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).