3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile

C47H30FN9O4S3 — CID 158580377

IUPAC3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(O)c(-c3nc4ccccc4s3)c2c1.NC(=NO)c1ccc2[nH]c(O)c(-c3nc4ccccc4s3)c2c1.Oc1[nH]c2ccc(F)cc2c1-c1nc2ccccc2s1
InChIInChI=1S/C16H12N4O2S.C16H9N3OS.C15H9FN2OS/c17-14(20-22)8-5-6-10-9(7-8)13(15(21)18-10)16-19-11-3-1-2-4-12(11)23-16;17-8-9-5-6-11-10(7-9)14(15(20)18-11)16-19-12-3-1-2-4-13(12)21-16;16-8-5-6-10-9(7-8)13(14(19)17-10)15-18-11-3-1-2-4-12(11)20-15/h1-7,18,21-22H,(H2,17,20);1-7,18,20H;1-7,17,19H
InChIKeyHTEIVOLTNWDHOO-UHFFFAOYSA-N
MW900.02 g/mol
LogP11.56
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile

3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile (PubChem CID 158580377) has the molecular formula C47H30FN9O4S3 and a molecular weight of 900.02 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile
PubChem CID158580377
Molecular FormulaC47H30FN9O4S3
Molecular Weight900.02 g/mol
Exact Mass899.16
IUPAC Name3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(O)c(-c3nc4ccccc4s3)c2c1.NC(=NO)c1ccc2[nH]c(O)c(-c3nc4ccccc4s3)c2c1.Oc1[nH]c2ccc(F)cc2c1-c1nc2ccccc2s1
InChIInChI=1S/C16H12N4O2S.C16H9N3OS.C15H9FN2OS/c17-14(20-22)8-5-6-10-9(7-8)13(15(21)18-10)16-19-11-3-1-2-4-12(11)23-16;17-8-9-5-6-11-10(7-9)14(15(20)18-11)16-19-12-3-1-2-4-13(12)21-16;16-8-5-6-10-9(7-8)13(14(19)17-10)15-18-11-3-1-2-4-12(11)20-15/h1-7,18,21-22H,(H2,17,20);1-7,18,20H;1-7,17,19H
InChIKeyHTEIVOLTNWDHOO-UHFFFAOYSA-N
XLogP11.56
TPSA229.13 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500900.02
LogP ≤ 511.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile (CID 158580377) is 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(O)c(-c3nc4ccccc4s3)c2c1.NC(=NO)c1ccc2[nH]c(O)c(-c3nc4ccccc4s3)c2c1.Oc1[nH]c2ccc(F)cc2c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile?
The InChIKey is HTEIVOLTNWDHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S.C16H9N3OS.C15H9FN2OS/c17-14(20-22)8-5-6-10-9(7-8)13(15(21)18-10)16-19-11-3-1-2-4-12(11)23-16;17-8-9-5-6-11-10(7-9)14(15(20)18-11)16-19-12-3-1-2-4-13(12)21-16;16-8-5-6-10-9(7-8)13(14(19)17-10)15-18-11-3-1-2-4-12(11)20-15/h1-7,18,21-22H,(H2,17,20);1-7,18,20H;1-7,17,19H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile?
3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile has a molecular weight of 900.02 g/mol, XLogP of 11.56, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N',2-dihydroxy-1H-indole-5-carboximidamide;3-(1,3-benzothiazol-2-yl)-5-fluoro-1H-indol-2-ol;3-(1,3-benzothiazol-2-yl)-2-hydroxy-1H-indole-5-carbonitrile is sourced from PubChem (CID 158580377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).