N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide

C28H29N3O4S — CID 43964929

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide (PubChem CID 43964929) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide
• PubChem CID: 43964929
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)C3c4ccccc4Oc4ccccc43)nc12
• InChI: InChI=1S/C28H29N3O4S/c1-30(2)16-9-17-31(28-29-25-22(33-3)14-15-23(34-4)26(25)36-28)27(32)24-18-10-5-7-12-20(18)35-21-13-8-6-11-19(21)24/h5-8,10-15,24H,9,16-17H2,1-4H3
• InChIKey: GURUJFURNKBSLZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide (CID 43964929) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)C3c4ccccc4Oc4ccccc43)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide?

The InChIKey is GURUJFURNKBSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-30(2)16-9-17-31(28-29-25-22(33-3)14-15-23(34-4)26(25)36-28)27(32)24-18-10-5-7-12-20(18)35-21-13-8-6-11-19(21)24/h5-8,10-15,24H,9,16-17H2,1-4H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43964929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).