N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide

C21H17N5O4S2 — CID 26932750

IUPACN'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
SMILESCc1csc(Sc2ccc(C(=O)NNC(=O)Cc3c[nH]c4ccccc34)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17N5O4S2/c1-12-11-31-21(23-12)32-18-7-6-13(8-17(18)26(29)30)20(28)25-24-19(27)9-14-10-22-16-5-3-2-4-15(14)16/h2-8,10-11,22H,9H2,1H3,(H,24,27)(H,25,28)
InChIKeyRBMIMBBYNIGWOE-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.00
Rot. Bonds6

About N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide

N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide (PubChem CID 26932750) has the molecular formula C21H17N5O4S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
PubChem CID26932750
Molecular FormulaC21H17N5O4S2
Molecular Weight467.53 g/mol
Exact Mass467.07
IUPAC NameN'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide
SMILESCc1csc(Sc2ccc(C(=O)NNC(=O)Cc3c[nH]c4ccccc34)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H17N5O4S2/c1-12-11-31-21(23-12)32-18-7-6-13(8-17(18)26(29)30)20(28)25-24-19(27)9-14-10-22-16-5-3-2-4-15(14)16/h2-8,10-11,22H,9H2,1H3,(H,24,27)(H,25,28)
InChIKeyRBMIMBBYNIGWOE-UHFFFAOYSA-N
XLogP4.00
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide (CID 26932750) is N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide is Cc1csc(Sc2ccc(C(=O)NNC(=O)Cc3c[nH]c4ccccc34)cc2[N+](=O)[O-])n1.
What is the InChIKey of N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
The InChIKey is RBMIMBBYNIGWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S2/c1-12-11-31-21(23-12)32-18-7-6-13(8-17(18)26(29)30)20(28)25-24-19(27)9-14-10-22-16-5-3-2-4-15(14)16/h2-8,10-11,22H,9H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide?
N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide has a molecular weight of 467.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-indol-3-yl)acetyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 26932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).