3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile

C25H26N4O4S2 — CID 171502590

IUPAC3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
SMILESCCN(CC)c1ccc2c(C#N)c(-c3nc4ccc(SN(CCO)CCO)cc4s3)c(=O)oc2c1
InChIInChI=1S/C25H26N4O4S2/c1-3-28(4-2)16-5-7-18-19(15-26)23(25(32)33-21(18)13-16)24-27-20-8-6-17(14-22(20)34-24)35-29(9-11-30)10-12-31/h5-8,13-14,30-31H,3-4,9-12H2,1-2H3
InChIKeyXQYSOSBPAWUFCW-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.08
Rot. Bonds10

About 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile

3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile (PubChem CID 171502590) has the molecular formula C25H26N4O4S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile.

Molecular Properties

Compound Name3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
PubChem CID171502590
Molecular FormulaC25H26N4O4S2
Molecular Weight510.64 g/mol
Exact Mass510.14
IUPAC Name3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
SMILESCCN(CC)c1ccc2c(C#N)c(-c3nc4ccc(SN(CCO)CCO)cc4s3)c(=O)oc2c1
InChIInChI=1S/C25H26N4O4S2/c1-3-28(4-2)16-5-7-18-19(15-26)23(25(32)33-21(18)13-16)24-27-20-8-6-17(14-22(20)34-24)35-29(9-11-30)10-12-31/h5-8,13-14,30-31H,3-4,9-12H2,1-2H3
InChIKeyXQYSOSBPAWUFCW-UHFFFAOYSA-N
XLogP4.08
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?
The IUPAC name of 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile (CID 171502590) is 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile.
What is the SMILES notation for 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?
The canonical SMILES for 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile is CCN(CC)c1ccc2c(C#N)c(-c3nc4ccc(SN(CCO)CCO)cc4s3)c(=O)oc2c1.
What is the InChIKey of 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?
The InChIKey is XQYSOSBPAWUFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S2/c1-3-28(4-2)16-5-7-18-19(15-26)23(25(32)33-21(18)13-16)24-27-20-8-6-17(14-22(20)34-24)35-29(9-11-30)10-12-31/h5-8,13-14,30-31H,3-4,9-12H2,1-2H3.
What are the key properties of 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile?
3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile has a molecular weight of 510.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile is sourced from PubChem (CID 171502590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).