6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid

C31H26N4O6S — CID 46841058

IUPAC6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCO3)ccc1OCCCOc1ccccc1
InChIInChI=1S/C31H26N4O6S/c36-29(37)28-26(40-17-6-16-39-21-7-2-1-3-8-21)14-12-22(32-28)20-11-13-25-24(19-20)35(15-18-41-25)31(38)34-30-33-23-9-4-5-10-27(23)42-30/h1-5,7-14,19H,6,15-18H2,(H,36,37)(H,33,34,38)
InChIKeyHMVBMFMZLAKSHW-UHFFFAOYSA-N
MW582.64 g/mol
LogP6.34
Rot. Bonds9

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid (PubChem CID 46841058) has the molecular formula C31H26N4O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
PubChem CID46841058
Molecular FormulaC31H26N4O6S
Molecular Weight582.64 g/mol
Exact Mass582.16
IUPAC Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCO3)ccc1OCCCOc1ccccc1
InChIInChI=1S/C31H26N4O6S/c36-29(37)28-26(40-17-6-16-39-21-7-2-1-3-8-21)14-12-22(32-28)20-11-13-25-24(19-20)35(15-18-41-25)31(38)34-30-33-23-9-4-5-10-27(23)42-30/h1-5,7-14,19H,6,15-18H2,(H,36,37)(H,33,34,38)
InChIKeyHMVBMFMZLAKSHW-UHFFFAOYSA-N
XLogP6.34
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid (CID 46841058) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid is O=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCO3)ccc1OCCCOc1ccccc1.
What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid?
The InChIKey is HMVBMFMZLAKSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O6S/c36-29(37)28-26(40-17-6-16-39-21-7-2-1-3-8-21)14-12-22(32-28)20-11-13-25-24(19-20)35(15-18-41-25)31(38)34-30-33-23-9-4-5-10-27(23)42-30/h1-5,7-14,19H,6,15-18H2,(H,36,37)(H,33,34,38).
What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid?
6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid has a molecular weight of 582.64 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 46841058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).