ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate

C24H31N5O7S — CID 18344961

IUPACditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate
SMILESCC(C)(C)OC(=O)C[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.O
InChIInChI=1S/C24H29N5O6S.H2O/c1-23(2,3)34-16(30)12-15(20(33)35-24(4,5)6)26-21-28-29-22(36-21)27-19(32)14-10-9-13-8-7-11-25-17(13)18(14)31;/h7-11,15,31H,12H2,1-6H3,(H,26,28)(H,27,29,32);1H2/t15-;/m0./s1
InChIKeyQECFEISETVGKGK-RSAXXLAASA-N
MW533.61 g/mol
LogP3.07
Rot. Bonds7

About ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate

ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate (PubChem CID 18344961) has the molecular formula C24H31N5O7S and a molecular weight of 533.61 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate
PubChem CID18344961
Molecular FormulaC24H31N5O7S
Molecular Weight533.61 g/mol
Exact Mass533.19
IUPAC Nameditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate
SMILESCC(C)(C)OC(=O)C[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.O
InChIInChI=1S/C24H29N5O6S.H2O/c1-23(2,3)34-16(30)12-15(20(33)35-24(4,5)6)26-21-28-29-22(36-21)27-19(32)14-10-9-13-8-7-11-25-17(13)18(14)31;/h7-11,15,31H,12H2,1-6H3,(H,26,28)(H,27,29,32);1H2/t15-;/m0./s1
InChIKeyQECFEISETVGKGK-RSAXXLAASA-N
XLogP3.07
TPSA184.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate?
The IUPAC name of ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate (CID 18344961) is ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate.
What is the SMILES notation for ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate?
The canonical SMILES for ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate is CC(C)(C)OC(=O)C[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.O.
What is the InChIKey of ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate?
The InChIKey is QECFEISETVGKGK-RSAXXLAASA-N. The full InChI is InChI=1S/C24H29N5O6S.H2O/c1-23(2,3)34-16(30)12-15(20(33)35-24(4,5)6)26-21-28-29-22(36-21)27-19(32)14-10-9-13-8-7-11-25-17(13)18(14)31;/h7-11,15,31H,12H2,1-6H3,(H,26,28)(H,27,29,32);1H2/t15-;/m0./s1.
What are the key properties of ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate?
ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate has a molecular weight of 533.61 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]butanedioate;hydrate is sourced from PubChem (CID 18344961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).